************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:16:10 2019 Host name : nazare040.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.94393912 Isotope 1 3 : 0.00000000 0.00000000 -2.55606088 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.5560608760 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9439391240 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.852120 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.576459 0.000000 1.000000 0.000000 IC 17.576459 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28753.17 MHz ( 0.959103 cm-1) @ Nuclear repulsion energy : 7.714285714286 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.82726949 2.10270917 7.01388281 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.06 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.19 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.382997 -2.483467 -1.598781 -0.729630 -0.183903 -0.110422 Huckel EWMO eigenvalues for symmetry : 2 -0.734036 -0.125964 Huckel EWMO eigenvalues for symmetry : 3 -0.734036 -0.125964 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:16:10 2019 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.859081574 1.72D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975336 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.935777218 9.83D-01 -7.67D-02 4 1 1 0 Virial theorem: -V/T = 2.018059 @ MULPOP Li 0.61; F -0.61; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.963556833 1.08D-01 -2.78D-02 4 1 1 0 Virial theorem: -V/T = 2.003356 @ MULPOP Li 0.65; F -0.65; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.964312061 2.12D-02 -7.55D-04 4 1 1 0 Virial theorem: -V/T = 2.001539 @ MULPOP Li 0.66; F -0.66; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.964363936 3.99D-03 -5.19D-05 4 1 1 0 Virial theorem: -V/T = 2.001710 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 6 -106.964367395 9.09D-04 -3.46D-06 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 7 -106.964367546 1.85D-04 -1.52D-07 4 1 1 0 Virial theorem: -V/T = 2.001718 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 8 -106.964367554 4.83D-05 -7.33D-09 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 9 -106.964367554 5.51D-06 -4.53D-10 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 10 -106.964367554 1.12D-06 -8.65D-12 4 1 1 0 Virial theorem: -V/T = 2.001719 @ MULPOP Li 0.66; F -0.66; ----------------------------------------------------------------------------- @ 11 -106.964367554 3.39D-07 -2.42D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.964367554107 3.39D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.08996914 -2.47618201 -1.34304368 -0.45927273 -0.01330394 0.06244731 0.09866819 0.17720505 0.22071015 0.31649730 0.36578941 0.48694254 0.70535914 0.73317223 0.76526878 0.91347238 0.99948216 1.27198830 1.37194594 1.77710119 2.49336177 2.84960838 3.94256807 4.44693186 2 B1 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860 0.70979377 0.73914135 0.87428428 0.93512630 1.22793406 2.69290619 4.29647320 7.58676474 7.58821071 9.16202177 9.37014571 3 B2 -0.44363061 0.03420581 0.11920586 0.26761905 0.35854860 0.70979377 0.73914135 0.87428428 0.93512630 1.22793406 2.69290619 4.29647320 7.58676474 7.58821071 9.16202177 9.37014571 4 A2 0.22071015 0.70535914 0.76526878 2.49336177 7.58899386 9.08619993 E(LUMO) : -0.01330394 au (symmetry 1) - E(HOMO) : -0.44363061 au (symmetry 2) ------------------------------------------ gap : 0.43032668 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.585 0.085 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.964367554107 @ Nuclear repulsion: 7.714285714286 @ Electronic energy: -114.678653268393 @ Final gradient norm: 0.000000339287 Date and time (Linux) : Wed Oct 9 17:16:10 2019 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0001 1.0002 -0.0146 0.0000 0.0248 0.0090 0.0662 2 Li :s -0.0005 0.0043 0.0936 -0.4143 -0.3741 0.4496 0.8550 3 Li :s 0.0009 -0.0054 -0.0075 0.0315 0.3952 0.0662 1.2847 4 Li :s 0.0002 -0.0003 -0.0451 0.2399 -0.9172 -0.1948 -2.8640 5 Li :pz 0.0025 -0.0813 0.1007 -0.4205 0.3239 0.0140 -0.3561 6 Li :pz -0.0012 0.0410 -0.0395 0.2204 0.0051 -0.8802 -0.3673 7 Li :pz -0.0010 0.0318 -0.0397 0.1802 0.2335 1.3312 0.3070 8 Li :dxx -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689 9 Li :dyy -0.0001 0.0011 -0.0052 0.0170 -0.0192 -0.0213 -0.0689 10 Li :dzz 0.0006 -0.0050 0.0036 -0.0037 -0.0175 0.0059 -0.0601 11 Li :dxx -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968 12 Li :dyy -0.0001 -0.0006 -0.0046 0.0051 0.0585 0.0911 0.1968 13 Li :dzz 0.0002 0.0001 0.0005 0.0335 0.0201 -0.0776 0.4386 14 Li :fxxz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005 15 Li :fyyz -0.0000 0.0023 -0.0022 0.0022 0.0027 0.0303 0.0005 16 Li :fzzz 0.0002 0.0004 0.0010 0.0033 0.0004 0.0206 0.0249 17 F :s 0.9947 -0.0005 -0.0093 0.0036 0.0001 -0.0009 0.0023 18 F :s -0.0183 0.0064 0.9394 0.0687 0.0213 -0.0596 0.0422 19 F :s 0.0067 -0.0022 -0.0005 -0.0001 -0.0006 -0.0174 0.0234 20 F :s -0.0016 0.0185 0.0319 0.0059 0.0161 0.0982 -0.2001 21 F :pz -0.0006 -0.0046 -0.0115 0.9044 -0.0413 0.0084 0.0327 22 F :pz -0.0002 -0.0011 -0.0124 -0.0120 0.0017 0.0154 -0.0366 23 F :pz 0.0012 -0.0070 0.0013 0.0648 -0.0092 -0.0046 0.0542 27 F :dxx 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169 28 F :dyy 0.0029 -0.0022 -0.0005 0.0024 -0.0010 -0.0123 0.0169 29 F :dzz 0.0028 -0.0005 0.0023 -0.0070 0.0000 -0.0131 0.0194 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0539 0.0000 -0.0283 -0.1435 -0.1069 -0.0000 0.0711 2 Li :s 0.7680 0.0000 0.3814 0.0015 0.4822 -0.0000 0.6173 3 Li :s 0.6427 -0.0000 0.0110 -0.6178 0.0969 -0.0000 -0.4451 4 Li :s -1.5456 -0.0000 0.1239 1.8079 0.8396 0.0000 -0.0656 5 Li :pz -0.5815 0.0000 -1.3904 -2.4088 3.0174 0.0000 -0.5982 6 Li :pz 1.7727 0.0000 2.6828 1.8117 -2.9784 0.0000 -0.0137 7 Li :pz -0.6137 -0.0000 -0.1054 0.7343 -0.7296 -0.0000 0.3463 8 Li :dxx -0.0633 0.1141 0.1245 0.1368 0.2959 -0.6267 -0.1355 9 Li :dyy -0.0633 -0.1141 0.1245 0.1368 0.2959 0.6267 -0.1355 10 Li :dzz -0.0427 -0.0000 -0.1202 0.3436 0.0529 -0.0000 -0.1020 11 Li :dxx 0.3490 -0.5772 -0.3941 -0.4214 -0.5748 0.4085 0.0994 12 Li :dyy 0.3490 0.5772 -0.3941 -0.4214 -0.5748 -0.4085 0.0994 13 Li :dzz -0.2097 0.0000 0.5649 -0.9407 -0.2761 0.0000 -0.5160 14 Li :fxxz -0.0747 0.0267 -0.0811 -0.0966 0.1285 0.2589 0.3906 15 Li :fyyz -0.0747 -0.0267 -0.0811 -0.0966 0.1285 -0.2589 0.3906 16 Li :fzzz -0.0863 0.0000 -0.1333 -0.0945 0.2162 -0.0000 -0.4262 17 F :s -0.0017 -0.0000 -0.0144 0.0058 0.0083 0.0000 -0.0520 18 F :s -0.0703 -0.0000 -0.2306 0.1501 -0.0769 0.0000 -0.1413 19 F :s -0.0164 -0.0000 0.1271 -0.0777 0.0144 0.0000 -0.1269 20 F :s 0.1506 0.0000 -0.8884 0.6969 -0.4832 -0.0000 2.1723 21 F :pz 0.1446 0.0000 -0.0417 -0.0748 0.2869 -0.0000 0.2300 22 F :pz -0.0009 -0.0000 0.0573 0.0257 -0.1150 0.0000 0.1527 23 F :pz -0.0251 -0.0000 -0.2022 -0.0005 0.4036 0.0000 -0.7027 24 F :dxx -0.0016 -0.0005 0.0135 -0.0085 -0.0002 0.0010 -0.0056 25 F :dyy -0.0016 0.0005 0.0135 -0.0085 -0.0002 -0.0010 -0.0056 26 F :dzz -0.0011 0.0000 0.0115 -0.0053 0.0012 0.0000 -0.0077 27 F :dxx -0.0099 -0.0015 0.0943 -0.0556 0.0114 -0.0003 -0.1155 28 F :dyy -0.0099 0.0015 0.0943 -0.0556 0.0114 0.0003 -0.1155 29 F :dzz -0.0151 -0.0000 0.0998 -0.0687 0.0210 0.0000 -0.0925 30 F :fxxz -0.0004 0.0002 -0.0042 -0.0026 0.0090 0.0004 -0.0103 31 F :fyyz -0.0004 -0.0002 -0.0042 -0.0026 0.0090 -0.0004 -0.0103 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000 2 Li :px 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000 3 Li :px 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000 4 Li :dxz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000 5 Li :dxz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000 6 Li :fxxx 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041 7 Li :fxyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124 8 Li :fxzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000 9 F :px -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000 10 F :px 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000 11 F :px -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 0.0000 13 F :dxz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000 14 F :fxxx -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001 15 F :fxyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003 16 F :fxzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000 Orbital 8 9 10 11 1 Li :px 2.3031 5.3643 -0.2974 0.3915 2 Li :px -0.6657 -1.4267 -0.1228 -0.2939 3 Li :px -1.0378 -2.4547 0.1753 -0.1223 4 Li :dxz 0.7262 -0.2923 -0.2424 0.4515 5 Li :dxz -0.1820 0.0121 -0.4469 -0.0435 6 Li :fxxx -0.2835 -0.3543 0.0559 -0.0246 7 Li :fxyy -0.2835 -0.3543 0.0559 -0.0246 8 Li :fxzz 0.4820 -0.6781 -0.3676 0.2875 9 F :px -0.2576 0.1211 -0.2292 0.2024 10 F :px -0.0761 0.0100 -1.5006 -0.0941 11 F :px -0.3192 0.2431 2.0651 -0.6071 12 F :dxz -0.0133 0.0077 0.0055 -0.0065 13 F :dxz 0.0104 -0.0158 0.0465 1.0754 14 F :fxxx 0.0066 -0.0016 0.1026 0.0117 15 F :fxyy 0.0066 -0.0016 0.1026 0.0117 16 F :fxzz 0.0053 0.0001 0.1027 0.0112 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1599 -0.3345 0.3486 -0.3222 -3.7229 -0.3193 0.0000 2 Li :py 0.0271 0.4493 1.5158 -0.3573 4.1090 0.3328 -0.0000 3 Li :py 0.0625 -0.9960 -1.2651 0.3126 0.6586 0.0773 0.0000 4 Li :dyz -0.0118 -0.0254 0.0190 0.2460 0.1496 -1.2340 0.0000 5 Li :dyz -0.0462 0.1627 -0.3080 -1.1952 -0.0833 0.8611 -0.0000 6 Li :fxxy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 0.6124 7 Li :fyyy 0.0023 -0.0163 -0.0524 0.0055 -0.1924 -0.0984 -0.2041 8 Li :fyzz -0.0087 -0.0117 -0.0533 0.0479 -0.1887 0.3377 0.0000 9 F :py -0.9205 0.0713 -0.0869 0.2759 0.0378 0.0053 0.0000 10 F :py 0.0162 0.0024 0.0089 -0.1577 0.0172 -0.0114 -0.0000 11 F :py -0.0647 0.0021 -0.0127 0.2344 0.0059 -0.1118 -0.0000 13 F :dyz 0.0079 -0.0003 -0.0039 0.0080 0.0043 0.0286 -0.0000 14 F :fxxy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 0.0003 15 F :fyyy -0.0014 -0.0002 -0.0007 0.0118 -0.0011 0.0014 -0.0001 16 F :fyzz -0.0020 -0.0001 -0.0007 0.0114 -0.0018 0.0008 0.0000 Orbital 8 9 10 11 1 Li :py 2.3031 5.3643 -0.2974 0.3915 2 Li :py -0.6657 -1.4267 -0.1228 -0.2939 3 Li :py -1.0378 -2.4547 0.1753 -0.1223 4 Li :dyz 0.7262 -0.2923 -0.2424 0.4515 5 Li :dyz -0.1820 0.0121 -0.4469 -0.0435 6 Li :fxxy -0.2835 -0.3543 0.0559 -0.0246 7 Li :fyyy -0.2835 -0.3543 0.0559 -0.0246 8 Li :fyzz 0.4820 -0.6781 -0.3676 0.2875 9 F :py -0.2576 0.1211 -0.2292 0.2024 10 F :py -0.0761 0.0100 -1.5006 -0.0941 11 F :py -0.3192 0.2431 2.0651 -0.6071 12 F :dyz -0.0133 0.0077 0.0055 -0.0065 13 F :dyz 0.0104 -0.0158 0.0465 1.0754 14 F :fxxy 0.0066 -0.0016 0.1026 0.0117 15 F :fyyy 0.0066 -0.0016 0.1026 0.0117 16 F :fyzz 0.0053 0.0001 0.1027 0.0112 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2283 1.2535 0.7447 -0.0613 0.0243 0.0194 2 Li :dxy 1.1543 -0.8170 -0.4241 -0.0155 -0.0116 0.0084 3 Li :fxyz -0.0535 -0.5178 0.8507 -0.1712 0.0303 0.0589 4 F :dxy 0.0010 -0.0020 0.0042 -0.0125 -0.0142 1.1613 5 F :dxy 0.0031 0.0007 0.0193 1.0196 0.0027 -0.5873 6 F :fxyz -0.0004 -0.0007 -0.0004 -0.0011 1.0005 0.0146 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:16:10 2019 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0900 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4762 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.2482367259562324 Iter. 1: Coupled cluster CC2 energy : -107.2479917435992860 Iter. 2: Coupled cluster CC2 energy : -107.2518414857046878 Iter. 3: Coupled cluster CC2 energy : -107.2535097601804779 Iter. 4: Coupled cluster CC2 energy : -107.2534909096061426 Iter. 5: Coupled cluster CC2 energy : -107.2534545887334048 Iter. 6: Coupled cluster CC2 energy : -107.2535245286093044 Iter. 7: Coupled cluster CC2 energy : -107.2535364378221630 Iter. 8: Coupled cluster CC2 energy : -107.2535330698390368 Iter. 9: Coupled cluster CC2 energy : -107.2535330501342656 Iter. 10: Coupled cluster CC2 energy : -107.2535325854532857 Iter. 11: Coupled cluster CC2 energy : -107.2535323594320573 Iter. 12: Coupled cluster CC2 energy : -107.2535323376471155 Iter. 13: Coupled cluster CC2 energy : -107.2535323349152492 CC2 energy converged to within 0.10D-07 is -107.253532334915 Final 2-norm of the CC vector function: 2.07766982D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9643675541 Total MP2 energy: -107.2482367260 Total CC2 energy: -107.2535323349 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1831496052 4.9837542759 2 0.2278824043 6.2009956582 3 0.2309864211 6.2854602505 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.070382729682251 @@ 1 2 -107.025649930612417 @@ 1 3 -107.022545913863794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0201 % Double Excitation Contribution : 8.9799 % ||T1||/||T2|| : 3.1837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.883440 | | 1 1 | 2 2 | 30 | | -0.299972 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.088894 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.079986 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066364 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.093709 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.064336 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.093709 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.064336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190809 Printed all double excitations greater than 0.059933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3820 % Double Excitation Contribution : 8.6180 % ||T1||/||T2|| : 3.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.602447 | | 2 2 | 2 1 | 58 | | 0.280822 | | 3 3 | 1 1 | 72 | | 0.602447 | | 3 3 | 2 1 | 73 | | -0.280822 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063471 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078468 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.060601 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.060601 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063471 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191188 Printed all double excitations greater than 0.058713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0345 % Double Excitation Contribution : 9.9655 % ||T1||/||T2|| : 3.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.611897 | | 2 2 | 2 1 | 58 | | -0.259235 | | 3 3 | 1 1 | 72 | | 0.611897 | | 3 3 | 2 1 | 73 | | -0.259235 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063265 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.078326 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.082715 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.067226 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.067226 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063265 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.189773 Printed all double excitations greater than 0.063136 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1817485818 4.9456304902 2 0.2247933290 6.1169376427 3 0.2274003501 6.1878782949 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.071783753070747 @@ 1 2 -107.028739005935321 @@ 1 3 -107.026131984857273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6084 % Double Excitation Contribution (+/-): 1.2195 % / 2.1721 % ||T1||/||T2|| : 5.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.899775 | | 1 1 | 2 2 | 30 | | -0.319411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.038983 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.039823 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.043894 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.047580 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.043894 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.047580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9301 % Double Excitation Contribution (+/-): 1.2812 % / 1.7887 % ||T1||/||T2|| : 5.6191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.608705 | | 2 2 | 2 1 | 58 | | -0.297358 | | 3 3 | 1 1 | 72 | | 0.608705 | | 3 3 | 2 1 | 73 | | -0.297358 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7895 % Double Excitation Contribution (+/-): 0.9746 % / 2.2359 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.616984 | | 2 2 | 2 1 | 58 | | -0.290716 | | 3 3 | 1 1 | 72 | | -0.616984 | | 3 3 | 2 1 | 73 | | 0.290716 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.041186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657682049 4.5107823134 2 0.2455388396 6.6814517039 3 0.2501942567 6.8081320462 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.087764130014051 @@ 2 2 -107.007993495276281 @@ 2 3 -107.003338078214881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7384 % Double Excitation Contribution : 9.2616 % ||T1||/||T2|| : 3.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.879819 | | 1 2 | 2 1 | 32 | | -0.303269 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.070668 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069247 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.107619 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073436 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.093741 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.073795 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.070381 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.064543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2295 % Double Excitation Contribution : 8.7705 % ||T1||/||T2|| : 3.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.844770 | | 2 1 | 2 2 | 17 | | -0.409108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 22 1 1 | 3 22 | 1347 | -0.060922 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091431 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.062170 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.089491 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.062091 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.079644 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.072519 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.063331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3459 % Double Excitation Contribution : 8.6541 % ||T1||/||T2|| : 3.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.248476 | | 1 2 | 2 1 | 32 | | 0.759732 | | 1 2 | 3 1 | 33 | | -0.454028 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.094099 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065829 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.191150 Printed all double excitations greater than 0.058836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654173306 4.5012345366 2 0.2448680503 6.6631985985 3 0.2475900410 6.7372677333 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.088115004364937 @@ 2 2 -107.008664284577634 @@ 2 3 -107.005942293874980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5534 % Double Excitation Contribution (+/-): 1.1123 % / 2.3343 % ||T1||/||T2|| : 5.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.902172 | | 1 2 | 2 1 | 32 | | -0.321272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.054368 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.037661 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.044258 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.048006 | | 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.037405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7645 % Double Excitation Contribution (+/-): 1.0555 % / 2.1801 % ||T1||/||T2|| : 5.4687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.844779 | | 2 1 | 2 2 | 17 | | -0.416711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.039708 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044965 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.041201 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044672 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7601 % Double Excitation Contribution (+/-): 1.0595 % / 2.1804 % ||T1||/||T2|| : 5.4649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.261177 | | 1 2 | 2 1 | 32 | | 0.749024 | | 1 2 | 3 1 | 33 | | -0.459129 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042865 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036000 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1657682049 4.5107823134 2 0.2455388396 6.6814517039 3 0.2501942567 6.8081320462 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.087764130014051 @@ 3 2 -107.007993495276281 @@ 3 3 -107.003338078214881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7384 % Double Excitation Contribution : 9.2616 % ||T1||/||T2|| : 3.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.879819 | | 1 3 | 2 1 | 38 | | -0.303269 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.093741 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.064543 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.070668 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069247 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.107619 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.073795 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.070381 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190513 Printed all double excitations greater than 0.060866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2295 % Double Excitation Contribution : 8.7705 % ||T1||/||T2|| : 3.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.844770 | | 3 1 | 2 2 | 17 | | -0.409108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.089491 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.062091 | | 3 1 1 1 | 3 22 2 1 | 18 22 | 1362 | -0.060922 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091431 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.062170 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.079644 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.072519 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.063331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191028 Printed all double excitations greater than 0.059230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3459 % Double Excitation Contribution : 8.6541 % ||T1||/||T2|| : 3.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.248476 | | 1 3 | 2 1 | 38 | | 0.759732 | | 1 3 | 3 1 | 39 | | -0.454028 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079328 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.094099 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.191150 Printed all double excitations greater than 0.058836 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654173306 4.5012345366 2 0.2448680503 6.6631985985 3 0.2475900410 6.7372677333 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.088115004364937 @@ 3 2 -107.008664284577634 @@ 3 3 -107.005942293874980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5534 % Double Excitation Contribution (+/-): 1.1123 % / 2.3343 % ||T1||/||T2|| : 5.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.902172 | | 1 3 | 2 1 | 38 | | -0.321272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.048006 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.054368 | | 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.037405 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.037661 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.044258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7645 % Double Excitation Contribution (+/-): 1.0555 % / 2.1801 % ||T1||/||T2|| : 5.4687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.844779 | | 3 1 | 2 2 | 17 | | -0.416711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044672 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.039708 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044965 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038296 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.041201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7601 % Double Excitation Contribution (+/-): 1.0595 % / 2.1804 % ||T1||/||T2|| : 5.4649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.261177 | | 1 3 | 2 1 | 38 | | 0.749024 | | 1 3 | 3 1 | 39 | | -0.459129 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038894 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2278820084 6.2009848843 2 0.2291899417 6.2365755613 3 0.3036660923 8.2631747103 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.025650326546327 @@ 4 2 -107.024342393190139 @@ 4 3 -106.949866242572568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8685 % Double Excitation Contribution : 9.1315 % ||T1||/||T2|| : 3.1545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.600842 | | 2 3 | 2 1 | 29 | | -0.280080 | | 3 2 | 1 1 | 13 | | 0.600659 | | 3 2 | 2 1 | 14 | | -0.279991 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065260 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073394 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073415 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.190650 Printed all double excitations greater than 0.060437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1723 % Double Excitation Contribution : 8.8277 % ||T1||/||T2|| : 3.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.603303 | | 2 3 | 2 1 | 29 | | 0.277798 | | 3 2 | 1 1 | 13 | | 0.603596 | | 3 2 | 2 1 | 14 | | -0.277930 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065385 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073058 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073021 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.065352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.190968 Printed all double excitations greater than 0.059423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6716 % Double Excitation Contribution : 9.3284 % ||T1||/||T2|| : 3.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.290314 | | 2 3 | 2 1 | 29 | | 0.591577 | | 3 2 | 1 1 | 13 | | 0.290453 | | 3 2 | 2 1 | 14 | | 0.591854 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.071667 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.063716 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.071631 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.063684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061085 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2274016528 6.1879137449 2 0.2289707306 6.2306105239 3 0.3036084691 8.2616067019 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.026130682094859 @@ 4 2 -107.024561604288422 @@ 4 3 -106.949923865820608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7895 % Double Excitation Contribution (+/-): 0.9746 % / 2.2359 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.617042 | | 2 3 | 2 1 | 29 | | -0.290740 | | 3 2 | 1 1 | 13 | | 0.616938 | | 3 2 | 2 1 | 14 | | -0.290690 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037072 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6528 % Double Excitation Contribution (+/-): 1.0007 % / 2.3465 % ||T1||/||T2|| : 5.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.621177 | | 2 3 | 2 1 | 29 | | 0.285878 | | 3 2 | 1 1 | 13 | | 0.621352 | | 3 2 | 2 1 | 14 | | -0.285955 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037860 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.037849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3972 % Double Excitation Contribution (+/-): 1.1773 % / 2.4255 % ||T1||/||T2|| : 5.1726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.302462 | | 2 3 | 2 1 | 29 | | 0.606716 | | 3 2 | 1 1 | 13 | | 0.303138 | | 3 2 | 2 1 | 14 | | 0.608090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008337 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014216 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010883 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036385 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.016951 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.025471 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012763 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013164 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010379 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010871 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008359 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009019 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010285 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011128 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027862 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011261 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018102 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018210 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011611 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012661 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011745 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.013295 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.022315 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.024966 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.021728 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.023735 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.015774 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016866 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.019290 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.020724 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.021183 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018073 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028460 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.032301 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.013936 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.014874 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.021055 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.022417 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012390 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012921 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020649 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007791 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008831 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008718 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011391 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.023603 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020239 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012732 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013132 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010360 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010851 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008343 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009002 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010263 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011103 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.012895 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020602 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008320 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014185 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011722 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.013269 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.022262 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.024907 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.021676 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.023680 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.015738 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016828 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.023558 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020187 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036296 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.016914 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.025413 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010859 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007773 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008811 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008697 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011364 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.019246 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.020677 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011235 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018169 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012633 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012359 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027800 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.021139 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018031 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.032222 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.014841 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.022366 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018061 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028390 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.013903 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011585 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.021007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.007592 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2535323349152492 Iter. 1: Coupled cluster CCSD energy : -107.2390670207482657 Iter. 2: Coupled cluster CCSD energy : -107.2424539806072801 Iter. 3: Coupled cluster CCSD energy : -107.2446694138608763 Iter. 4: Coupled cluster CCSD energy : -107.2444202252636245 Iter. 5: Coupled cluster CCSD energy : -107.2442855441183411 Iter. 6: Coupled cluster CCSD energy : -107.2442594304755801 Iter. 7: Coupled cluster CCSD energy : -107.2442456652959208 Iter. 8: Coupled cluster CCSD energy : -107.2442352454507244 Iter. 9: Coupled cluster CCSD energy : -107.2442366507357718 Iter. 10: Coupled cluster CCSD energy : -107.2442368048107824 Iter. 11: Coupled cluster CCSD energy : -107.2442371869425273 Iter. 12: Coupled cluster CCSD energy : -107.2442372433070972 Iter. 13: Coupled cluster CCSD energy : -107.2442371636932137 Iter. 14: Coupled cluster CCSD energy : -107.2442371038313524 Iter. 15: Coupled cluster CCSD energy : -107.2442370954958761 CCSD energy converged to within 0.10D-07 is -107.244237095496 Final 2-norm of the CC vector function: 2.30355983D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2535323349 Total CCSD energy: -107.2442370955 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2246153975 6.1120958814 2 0.2651930475 7.2162699043 3 0.2794589685 7.6044653641 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.019621697975325 @@ 1 2 -106.979044048033643 @@ 1 3 -106.964778126946868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0532 % Double Excitation Contribution : 4.9468 % ||T1||/||T2|| : 4.3835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.879103 | | 1 1 | 2 2 | 30 | | -0.345141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.057044 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.062882 | | 1 1 1 1 | 10 1 2 2 | 38 29 | 732 | 0.047454 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.062563 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.056820 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.050936 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.056820 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.050936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.194990 Printed all double excitations greater than 0.044483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0450 % Double Excitation Contribution : 4.9550 % ||T1||/||T2|| : 4.3797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.588479 | | 2 2 | 2 1 | 58 | | 0.317396 | | 3 3 | 1 1 | 72 | | 0.588479 | | 3 3 | 2 1 | 73 | | -0.317396 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.054470 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | -0.046321 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.054470 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.046321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8926 % Double Excitation Contribution : 5.1074 % ||T1||/||T2|| : 4.3104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.620661 | | 2 2 | 2 1 | 58 | | -0.270754 | | 3 3 | 1 1 | 72 | | 0.620661 | | 3 3 | 2 1 | 73 | | -0.270754 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.053327 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.048105 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053327 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.048105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045199 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2198159684 5.9814967704 2 0.2583217739 7.0292930396 3 0.2627699048 7.1503328386 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.024421127141181 @@ 1 2 -106.985915321588152 @@ 1 3 -106.981467190687241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3602 % Double Excitation Contribution (+/-): 0.4672 % / 1.1726 % ||T1||/||T2|| : 7.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.871809 | | 1 1 | 2 2 | 30 | | -0.365116 | | 1 1 | 4 2 | 32 | | -0.229228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.029460 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.030851 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.028394 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.028394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4593 % Double Excitation Contribution (+/-): 0.5378 % / 1.0029 % ||T1||/||T2|| : 7.9941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.576210 | | 2 2 | 2 1 | 58 | | -0.331267 | | 3 3 | 1 1 | 72 | | 0.576210 | | 3 3 | 2 1 | 73 | | -0.331267 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005212 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006661 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005626 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009011 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005083 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007611 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.005469 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.005367 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.012085 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.013643 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.007057 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008262 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.013339 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015211 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008807 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009851 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010111 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011855 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005927 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006862 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012985 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015757 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007453 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.008970 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005212 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006661 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005626 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009011 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005083 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007611 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.005469 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.005367 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.012085 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013643 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.007057 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008262 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.013339 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.015211 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008807 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009851 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010111 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011855 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005927 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006862 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012985 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015757 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007453 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.008970 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005374 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020074 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013805 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005617 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022223 | | 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.004996 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009710 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008121 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011962 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.006518 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.016098 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012895 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018449 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.015941 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.009188 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010438 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014180 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016831 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012895 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.010151 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011633 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007685 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005969 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006223 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007573 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008895 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018449 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.015941 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011633 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007685 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009857 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009188 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.010438 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005969 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006223 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014180 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016831 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007573 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008895 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.005374 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020074 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013805 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.005617 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022223 | | 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004996 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009710 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008121 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011962 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.006518 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006988 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007519 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007519 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006988 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007519 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.004965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3886 % Double Excitation Contribution (+/-): 0.3915 % / 1.2198 % ||T1||/||T2|| : 7.8140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.591335 | | 2 2 | 2 1 | 58 | | -0.327409 | | 3 3 | 1 1 | 72 | | -0.591335 | | 3 3 | 2 1 | 73 | | 0.327409 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005174 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007039 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005635 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009378 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005156 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006076 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.011954 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.014229 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.006554 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008402 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.013280 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.015823 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008303 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009993 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010160 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.012288 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005630 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006913 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013147 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016249 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007176 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.008943 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.005174 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007039 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005635 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009378 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005156 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006076 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011954 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014229 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.006554 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008402 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013280 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.015823 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008303 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009993 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.010160 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.012288 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | 0.005630 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.006913 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.013147 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.016249 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007176 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008943 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005753 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.021087 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.014289 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005827 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022930 | | 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.005126 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009971 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008156 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011919 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005928 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.018942 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.015092 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014480 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021891 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008977 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.011453 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014298 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017730 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.015092 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.011601 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006836 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013346 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005366 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007047 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007195 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009202 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014480 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.021891 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006836 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013346 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010769 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008977 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.011453 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005366 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007047 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014298 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017730 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007195 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009202 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.005753 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.021087 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.014289 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.005827 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022930 | | 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | -0.005126 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009971 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008156 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011919 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005928 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007188 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007722 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007622 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007188 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007622 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.005078 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070183865 5.6332568536 2 0.2824126290 7.6848385534 3 0.2882851267 7.8446373446 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.037218708994473 @@ 2 2 -106.961824466499124 @@ 2 3 -106.955951968796214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9261 % Double Excitation Contribution : 5.0739 % ||T1||/||T2|| : 4.3253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.876485 | | 1 2 | 2 1 | 32 | | -0.348675 | | 1 2 | 4 1 | 34 | | -0.203330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.072148 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067838 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057156 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.049389 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.051334 | | 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.048525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0374 % Double Excitation Contribution : 4.9626 % ||T1||/||T2|| : 4.3761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.823828 | | 2 1 | 2 2 | 17 | | -0.463107 | | 2 1 | 3 2 | 18 | | 0.210472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.055439 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.048725 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.053527 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.048184 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.048887 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.055801 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.057947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0868 % Double Excitation Contribution : 4.9132 % ||T1||/||T2|| : 4.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.302612 | | 1 2 | 2 1 | 32 | | 0.716201 | | 1 2 | 3 1 | 33 | | -0.504926 | | 1 2 | 6 1 | 36 | | 0.200719 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.059949 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058095 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195025 Printed all double excitations greater than 0.044331 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047543845 5.5716502245 2 0.2799922819 7.6189775598 3 0.2840361051 7.7290155847 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.039482711026835 @@ 2 2 -106.964244813553179 @@ 2 3 -106.960200990422152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3135 % Double Excitation Contribution (+/-): 0.4351 % / 1.2514 % ||T1||/||T2|| : 7.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.877298 | | 1 2 | 2 1 | 32 | | -0.372047 | | 1 2 | 4 1 | 34 | | -0.225363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035392 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.033838 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.028762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3864 % Double Excitation Contribution (+/-): 0.4067 % / 1.2070 % ||T1||/||T2|| : 7.8085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.805231 | | 2 1 | 2 2 | 17 | | -0.470752 | | 2 1 | 3 2 | 18 | | 0.225016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026214 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026283 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.026933 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.028385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3765 % Double Excitation Contribution (+/-): 0.4140 % / 1.2094 % ||T1||/||T2|| : 7.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.327073 | | 1 2 | 2 1 | 32 | | 0.683686 | | 1 2 | 3 1 | 33 | | -0.501781 | | 1 2 | 6 1 | 36 | | 0.227556 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.026619 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025483 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070183865 5.6332568536 2 0.2824126290 7.6848385534 3 0.2882851267 7.8446373446 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.037218708994473 @@ 3 2 -106.961824466499124 @@ 3 3 -106.955951968796214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9261 % Double Excitation Contribution : 5.0739 % ||T1||/||T2|| : 4.3253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.876485 | | 1 3 | 2 1 | 38 | | -0.348675 | | 1 3 | 4 1 | 40 | | -0.203330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.048525 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057156 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.051334 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.072148 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.049389 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0374 % Double Excitation Contribution : 4.9626 % ||T1||/||T2|| : 4.3761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.823828 | | 3 1 | 2 2 | 17 | | -0.463107 | | 3 1 | 3 2 | 18 | | 0.210472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.053527 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.048184 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.055439 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.048725 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.048887 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.055801 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.057947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0868 % Double Excitation Contribution : 4.9132 % ||T1||/||T2|| : 4.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.302612 | | 1 3 | 2 1 | 38 | | 0.716201 | | 1 3 | 3 1 | 39 | | -0.504926 | | 1 3 | 6 1 | 42 | | 0.200719 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.045825 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.059949 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195025 Printed all double excitations greater than 0.044331 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047543845 5.5716502245 2 0.2799922819 7.6189775598 3 0.2840361051 7.7290155847 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.039482711026835 @@ 3 2 -106.964244813553179 @@ 3 3 -106.960200990422138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3135 % Double Excitation Contribution (+/-): 0.4351 % / 1.2514 % ||T1||/||T2|| : 7.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.877298 | | 1 3 | 2 1 | 38 | | -0.372047 | | 1 3 | 4 1 | 40 | | -0.225363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.028762 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035392 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.033838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3864 % Double Excitation Contribution (+/-): 0.4067 % / 1.2070 % ||T1||/||T2|| : 7.8085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.805231 | | 3 1 | 2 2 | 17 | | -0.470752 | | 3 1 | 3 2 | 18 | | 0.225016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026283 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026214 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.026933 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.028385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3765 % Double Excitation Contribution (+/-): 0.4140 % / 1.2094 % ||T1||/||T2|| : 7.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.327073 | | 1 3 | 2 1 | 38 | | 0.683686 | | 1 3 | 3 1 | 39 | | -0.501781 | | 1 3 | 6 1 | 42 | | 0.227556 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.026619 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651929864 7.2162682430 2 0.2663839559 7.2486761719 3 0.3478517681 9.4655281095 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.979044109086303 @@ 4 2 -106.977853139577249 @@ 4 3 -106.896385327410812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8661 % Double Excitation Contribution : 5.1339 % ||T1||/||T2|| : 4.2986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.587925 | | 2 3 | 2 1 | 29 | | -0.317088 | | 3 2 | 1 1 | 13 | | 0.587925 | | 3 2 | 2 1 | 14 | | -0.317087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.045830 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048517 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048517 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.045830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0825 % Double Excitation Contribution : 4.9175 % ||T1||/||T2|| : 4.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.589834 | | 2 3 | 2 1 | 29 | | 0.316099 | | 3 2 | 1 1 | 13 | | 0.589836 | | 3 2 | 2 1 | 14 | | -0.316100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.045783 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047651 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047651 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.045783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0521 % Double Excitation Contribution : 4.9479 % ||T1||/||T2|| : 4.3830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.346234 | | 2 3 | 2 1 | 29 | | 0.575473 | | 3 2 | 1 1 | 13 | | 0.346306 | | 3 2 | 2 1 | 14 | | 0.575595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046951 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.044605 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046941 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.044595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044488 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2627693922 7.1503188904 2 0.2660520896 7.2396456288 3 0.3473040565 9.4506241200 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.981467703273324 @@ 4 2 -106.978185005939366 @@ 4 3 -106.896933038962246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3887 % Double Excitation Contribution (+/-): 0.3916 % / 1.2197 % ||T1||/||T2|| : 7.8141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.591351 | | 2 3 | 2 1 | 29 | | -0.327360 | | 3 2 | 1 1 | 13 | | 0.591354 | | 3 2 | 2 1 | 14 | | -0.327360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007188 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007188 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007623 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007723 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007723 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007623 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.006077 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014536 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.005828 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023024 | | 4 1 1 1 | 1 27 2 1 | 7 27 | (-) 5195 | -0.005096 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008434 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012858 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008438 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012048 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005955 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005965 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.011955 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014227 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013282 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015824 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010162 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.012288 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013150 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016248 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009347 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014482 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019225 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008977 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011205 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014300 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017634 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006553 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.008400 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008302 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009990 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005629 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006910 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007176 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008940 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005272 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006833 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010452 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005365 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006760 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007193 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009065 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005175 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007040 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005637 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009379 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005176 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007040 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005637 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009379 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010514 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.011494 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023754 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005155 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005286 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006329 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.006077 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.011955 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.014227 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.013282 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.015824 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010162 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.012288 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.013149 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.016248 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.011494 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023754 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014536 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.005828 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023024 | | 4 2 1 2 | 4 2 2 1 | 10 58 | (-) 6500 | -0.005096 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006553 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008400 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.008302 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009990 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005629 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006910 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005286 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006329 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012858 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008438 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012047 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005955 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005965 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008434 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005155 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007176 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008940 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009347 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019225 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011205 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017634 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010514 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005272 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010452 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006760 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009065 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014481 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006833 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008977 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005365 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014300 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.005078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3240 % Double Excitation Contribution (+/-): 0.4011 % / 1.2749 % ||T1||/||T2|| : 7.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.599324 | | 2 3 | 2 1 | 29 | | 0.321553 | | 3 2 | 1 1 | 13 | | 0.599310 | | 3 2 | 2 1 | 14 | | -0.321546 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007306 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007306 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007756 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007756 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007757 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007757 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.006151 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014831 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.005937 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023405 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008700 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013180 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008399 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011894 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006510 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005529 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012071 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.014372 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013385 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015965 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010253 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.012411 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013278 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016421 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009613 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.015107 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019621 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009311 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011316 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014715 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017790 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006400 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.008223 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008110 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009773 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005488 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006749 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006999 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008732 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005395 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007015 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010436 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005524 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006629 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007227 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008809 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.005244 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007140 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005701 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009493 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005244 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007140 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005701 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009493 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012445 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012617 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024601 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007110 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007224 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.006152 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012071 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.014372 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013385 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015965 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.010254 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.012411 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013279 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016421 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.012616 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024602 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014831 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.005937 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023406 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006400 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008223 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008111 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009773 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.005488 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006749 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007110 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.007224 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013180 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008399 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011894 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.006510 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005529 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008700 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006999 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008732 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.009613 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019622 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011316 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017791 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012446 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.005395 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010436 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006629 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008809 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015107 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.007015 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009311 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005524 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.014716 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.005178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3029 % Double Excitation Contribution (+/-): 0.4428 % / 1.2543 % ||T1||/||T2|| : 7.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.362346 | | 2 3 | 2 1 | 29 | | 0.577921 | | 3 2 | 1 1 | 13 | | 0.361872 | | 3 2 | 2 1 | 14 | | 0.577118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.007019 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.007030 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007462 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007519 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007530 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007473 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008593 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014864 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023167 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.014329 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.005663 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022338 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007276 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.008121 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007188 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008438 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006210 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007440 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008226 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010105 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012914 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.006747 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011386 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012060 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005252 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006389 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009597 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011560 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.005940 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.011461 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.014002 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.013102 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.015922 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009956 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012098 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012942 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016046 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.010082 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008533 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.014734 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018750 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.008885 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.011153 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013804 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017095 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005838 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005831 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006442 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.007983 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014960 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006858 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005537 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009221 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011705 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010740 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007285 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008132 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007198 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008449 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006218 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007450 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008236 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010118 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.007991 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014979 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008604 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014884 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005948 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.011477 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.014021 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.013120 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.015945 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009970 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012115 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011719 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.010757 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023199 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.014350 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.005671 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022369 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006867 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005545 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009234 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012960 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016069 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.006756 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012076 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006397 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011576 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006452 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012931 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.010096 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.008545 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018776 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.011169 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017119 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011400 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.014756 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005259 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.008898 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009609 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.005211 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2442370954958761 Iter. 1: Coupled cluster CC3 energy : -107.2542013010651374 Iter. 2: Coupled cluster CC3 energy : -107.2534607940856688 Iter. 3: Coupled cluster CC3 energy : -107.2536072296684324 Iter. 4: Coupled cluster CC3 energy : -107.2537126364836411 Iter. 5: Coupled cluster CC3 energy : -107.2537353266880302 Iter. 6: Coupled cluster CC3 energy : -107.2537238884808772 Iter. 7: Coupled cluster CC3 energy : -107.2537241606187450 Iter. 8: Coupled cluster CC3 energy : -107.2537257319448969 Iter. 9: Coupled cluster CC3 energy : -107.2537253793611143 Iter. 10: Coupled cluster CC3 energy : -107.2537255177691264 Iter. 11: Coupled cluster CC3 energy : -107.2537255599921338 Iter. 12: Coupled cluster CC3 energy : -107.2537255187095582 Iter. 13: Coupled cluster CC3 energy : -107.2537255183919314 CC3 energy converged to within 0.10D-07 is -107.253725518392 Final 2-norm of the CC vector function: 2.72297903D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2442370955 Total CC3 energy: -107.2537255184 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.279459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2190433476 5.9604726901 2 0.2621846685 7.1344077475 3 0.2715574147 7.3894531452 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.034682170796614 @@ 1 2 -106.991540849927716 @@ 1 3 -106.982168103739966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6623 % Double Excitation Contribution : 10.3377 % ||T1||/||T2|| : 2.9451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.856593 | | 1 1 | 2 2 | 30 | | -0.330552 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.095672 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.088710 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066977 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.102562 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.102562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.189380 Printed all double excitations greater than 0.064305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6203 % Double Excitation Contribution : 9.3797 % ||T1||/||T2|| : 3.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.572687 | | 2 2 | 2 1 | 58 | | 0.314266 | | 3 3 | 1 1 | 72 | | 0.572687 | | 3 3 | 2 1 | 73 | | -0.314266 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064828 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.082783 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064828 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.190389 Printed all double excitations greater than 0.061253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5712 % Double Excitation Contribution : 11.4288 % ||T1||/||T2|| : 2.7838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.591931 | | 2 2 | 2 1 | 58 | | -0.280649 | | 3 3 | 1 1 | 72 | | 0.591931 | | 3 3 | 2 1 | 73 | | -0.280649 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.083815 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.085814 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.074863 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.074863 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.083815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.188225 Printed all double excitations greater than 0.067613 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219084 5.961579 2 0.262208 7.135056 3 0.271618 7.391097 Converged root to diff. -0.000060 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.982107681291652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7090 % Double Excitation Contribution : 10.2910 % ||T1||/||T2|| : 2.9525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.856826 | | 1 1 | 2 2 | 30 | | -0.330607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.095398 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.088567 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066980 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.102246 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.102246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.189430 Printed all double excitations greater than 0.064159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6523 % Double Excitation Contribution : 9.3477 % ||T1||/||T2|| : 3.1141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.572771 | | 2 2 | 2 1 | 58 | | 0.314353 | | 3 3 | 1 1 | 72 | | 0.572771 | | 3 3 | 2 1 | 73 | | -0.314353 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064636 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.082609 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064636 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.190423 Printed all double excitations greater than 0.061148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6266 % Double Excitation Contribution : 11.3734 % ||T1||/||T2|| : 2.7915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.592117 | | 2 2 | 2 1 | 58 | | -0.280719 | | 3 3 | 1 1 | 72 | | 0.592117 | | 3 3 | 2 1 | 73 | | -0.280719 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.083611 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.085406 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.074628 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.074628 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.083611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.188283 Printed all double excitations greater than 0.067449 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219137 5.963016 2 0.262237 7.135831 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.991488548909501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7625 % Double Excitation Contribution : 10.2375 % ||T1||/||T2|| : 2.9611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.857094 | | 1 1 | 2 2 | 30 | | -0.330696 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.095080 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.088404 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066987 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.101874 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.101874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.189486 Printed all double excitations greater than 0.063992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6895 % Double Excitation Contribution : 9.3105 % ||T1||/||T2|| : 3.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | -0.572881 | | 2 2 | 2 1 | 58 | | 0.314431 | | 3 3 | 1 1 | 72 | | 0.572881 | | 3 3 | 2 1 | 73 | | -0.314431 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064412 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.082408 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064412 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.190462 Printed all double excitations greater than 0.061026 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219373 5.969432 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219372 5.969420 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.034353353139281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9962 % Double Excitation Contribution : 10.0038 % ||T1||/||T2|| : 2.9994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.857999 | | 1 1 | 2 2 | 30 | | -0.331512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.093674 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.087665 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.067000 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.100206 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.100206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.189733 Printed all double excitations greater than 0.063258 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.262770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161052712 5.8805235641 2 0.2571540694 6.9975181825 3 0.2607536601 7.0954680288 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.037620247204714 @@ 1 2 -106.996571449032416 @@ 1 3 -106.992971858303221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1990 % Double Excitation Contribution (+/-): 1.3601 % / 2.4408 % ||T1||/||T2|| : 5.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.869903 | | 1 1 | 2 2 | 30 | | -0.354073 | | 1 1 | 4 2 | 32 | | -0.219206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.042396 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.047581 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051486 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.047581 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7741 % Double Excitation Contribution (+/-): 1.4127 % / 1.8131 % ||T1||/||T2|| : 5.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.574185 | | 2 2 | 2 1 | 58 | | -0.331359 | | 3 3 | 1 1 | 72 | | 0.574185 | | 3 3 | 2 1 | 73 | | -0.331359 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6322 % Double Excitation Contribution (+/-): 0.8910 % / 2.4767 % ||T1||/||T2|| : 5.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.585857 | | 2 2 | 2 1 | 58 | | -0.327224 | | 3 3 | 1 1 | 72 | | -0.585857 | | 3 3 | 2 1 | 73 | | 0.327224 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.040335 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.037680 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036703 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216117 5.880830 2 0.257162 6.997730 3 0.260732 7.094887 Converged root to diff. 0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.992993223951899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2038 % Double Excitation Contribution (+/-): 1.3582 % / 2.4381 % ||T1||/||T2|| : 5.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.869934 | | 1 1 | 2 2 | 30 | | -0.354060 | | 1 1 | 4 2 | 32 | | -0.219223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.042374 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.047544 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051447 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.047544 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7773 % Double Excitation Contribution (+/-): 1.4110 % / 1.8116 % ||T1||/||T2|| : 5.4800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.574207 | | 2 2 | 2 1 | 58 | | -0.331349 | | 3 3 | 1 1 | 72 | | 0.574207 | | 3 3 | 2 1 | 73 | | -0.331349 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6322 % Double Excitation Contribution (+/-): 0.8910 % / 2.4767 % ||T1||/||T2|| : 5.3566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.585857 | | 2 2 | 2 1 | 58 | | -0.327224 | | 3 3 | 1 1 | 72 | | -0.585857 | | 3 3 | 2 1 | 73 | | 0.327224 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.040335 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.037680 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.037680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036703 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216137 5.881383 2 0.257172 6.998014 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.996553213617958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2127 % Double Excitation Contribution (+/-): 1.3542 % / 2.4331 % ||T1||/||T2|| : 5.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.869976 | | 1 1 | 2 2 | 30 | | -0.354062 | | 1 1 | 4 2 | 32 | | -0.219234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.042341 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.047469 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051374 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.047469 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7835 % Double Excitation Contribution (+/-): 1.4076 % / 1.8089 % ||T1||/||T2|| : 5.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.574241 | | 2 2 | 2 1 | 58 | | -0.331326 | | 3 3 | 1 1 | 72 | | 0.574241 | | 3 3 | 2 1 | 73 | | -0.331326 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.037604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035869 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216284 5.885385 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216286 5.885429 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.037439964688602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3088 % Double Excitation Contribution (+/-): 1.3098 % / 2.3814 % ||T1||/||T2|| : 5.1080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.870159 | | 1 1 | 2 2 | 30 | | -0.354498 | | 1 1 | 4 2 | 32 | | -0.219753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.041982 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046609 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050572 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046609 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196274 Printed all double excitations greater than 0.038425 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.288285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019547608 5.4954685894 2 0.2790800569 7.5941546549 3 0.2858321335 7.7778880051 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.051770757584109 @@ 2 2 -106.974645461445704 @@ 2 3 -106.967893384858286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4478 % Double Excitation Contribution : 10.5522 % ||T1||/||T2|| : 2.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.851852 | | 1 2 | 2 1 | 32 | | -0.334484 | | 1 2 | 4 1 | 34 | | -0.196290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066965 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068124 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.115236 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073694 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.103411 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.081275 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.076628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.189154 Printed all double excitations greater than 0.064968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4050 % Double Excitation Contribution : 9.5950 % ||T1||/||T2|| : 3.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.801144 | | 2 1 | 2 2 | 17 | | -0.457654 | | 2 1 | 3 2 | 18 | | 0.201532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.093682 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092304 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.078191 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.076815 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.062038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190163 Printed all double excitations greater than 0.061952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3905 % Double Excitation Contribution : 9.6095 % ||T1||/||T2|| : 3.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.282564 | | 1 2 | 2 1 | 32 | | 0.700706 | | 1 2 | 3 1 | 33 | | -0.492715 | | 1 2 | 6 1 | 36 | | 0.193417 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.091772 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063229 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079009 | | 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.064031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190148 Printed all double excitations greater than 0.061998 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201972 5.495925 2 0.279091 7.594464 3 0.285842 7.778163 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.967883287591349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4616 % Double Excitation Contribution : 10.5384 % ||T1||/||T2|| : 2.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.851910 | | 1 2 | 2 1 | 32 | | -0.334538 | | 1 2 | 4 1 | 34 | | -0.196291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066891 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068053 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.115144 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073684 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.103322 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.081199 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.076580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189168 Printed all double excitations greater than 0.064926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4157 % Double Excitation Contribution : 9.5843 % ||T1||/||T2|| : 3.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.801198 | | 2 1 | 2 2 | 17 | | -0.457679 | | 2 1 | 3 2 | 18 | | 0.201525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.093612 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092234 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.078129 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.076780 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.062028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190174 Printed all double excitations greater than 0.061917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4017 % Double Excitation Contribution : 9.5983 % ||T1||/||T2|| : 3.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.282635 | | 1 2 | 2 1 | 32 | | 0.700748 | | 1 2 | 3 1 | 33 | | -0.492730 | | 1 2 | 6 1 | 36 | | 0.193405 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.091709 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063221 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.078947 | | 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.063988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061962 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202001 5.496726 2 0.279110 7.594963 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.974615773549957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4998 % Double Excitation Contribution : 10.5002 % ||T1||/||T2|| : 2.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.852097 | | 1 2 | 2 1 | 32 | | -0.334608 | | 1 2 | 4 1 | 34 | | -0.196314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.066672 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067866 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.114902 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073695 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.103038 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.080955 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.076449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189209 Printed all double excitations greater than 0.064808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4453 % Double Excitation Contribution : 9.5547 % ||T1||/||T2|| : 3.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.801333 | | 2 1 | 2 2 | 17 | | -0.457751 | | 2 1 | 3 2 | 18 | | 0.201553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.093395 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092011 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.077966 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.076687 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.062035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061821 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202368 5.506701 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202367 5.506678 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.051358827720762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9003 % Double Excitation Contribution : 10.0997 % ||T1||/||T2|| : 2.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.853841 | | 1 2 | 2 1 | 32 | | -0.335694 | | 1 2 | 4 1 | 34 | | -0.197022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.064389 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.065864 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.112352 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.073643 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.100102 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.078443 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.075033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189631 Printed all double excitations greater than 0.063560 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.284036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2006738766 5.4606139575 2 0.2776266971 7.5546067231 3 0.2822699820 7.6809569312 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.053051641774772 @@ 2 2 -106.976098821242957 @@ 2 3 -106.971455536388774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0971 % Double Excitation Contribution (+/-): 1.1718 % / 2.7310 % ||T1||/||T2|| : 4.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.872673 | | 1 2 | 2 1 | 32 | | -0.359037 | | 1 2 | 4 1 | 34 | | -0.216728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.058192 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.048572 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.052857 | | 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.041189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5590 % Double Excitation Contribution (+/-): 1.0109 % / 2.4300 % ||T1||/||T2|| : 5.2973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.807288 | | 2 1 | 2 2 | 17 | | -0.473434 | | 2 1 | 3 2 | 18 | | 0.217889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.038016 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046170 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042551 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046357 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038663 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.038375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4869 % Double Excitation Contribution (+/-): 1.0656 % / 2.4475 % ||T1||/||T2|| : 5.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.307366 | | 1 2 | 2 1 | 32 | | 0.689686 | | 1 2 | 3 1 | 33 | | -0.500320 | | 1 2 | 4 1 | 34 | | 0.202200 | | 1 2 | 6 1 | 36 | | 0.223081 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042599 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200688 5.460992 2 0.277632 7.554760 3 0.282279 7.681215 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.971446047144639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1015 % Double Excitation Contribution (+/-): 1.1704 % / 2.7281 % ||T1||/||T2|| : 4.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.872677 | | 1 2 | 2 1 | 32 | | -0.359086 | | 1 2 | 4 1 | 34 | | -0.216728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.058159 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.048536 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.052821 | | 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.041157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5621 % Double Excitation Contribution (+/-): 1.0099 % / 2.4280 % ||T1||/||T2|| : 5.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.807323 | | 2 1 | 2 2 | 17 | | -0.473442 | | 2 1 | 3 2 | 18 | | 0.217886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037993 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046145 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042525 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046331 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038639 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.038359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.037083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4904 % Double Excitation Contribution (+/-): 1.0644 % / 2.4452 % ||T1||/||T2|| : 5.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.307457 | | 1 2 | 2 1 | 32 | | 0.689730 | | 1 2 | 3 1 | 33 | | -0.500356 | | 1 2 | 4 1 | 34 | | 0.202226 | | 1 2 | 6 1 | 36 | | 0.223093 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042577 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037468 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200716 5.461768 2 0.277653 7.555315 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.976072803200168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1129 % Double Excitation Contribution (+/-): 1.1665 % / 2.7205 % ||T1||/||T2|| : 4.9726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.872743 | | 1 2 | 2 1 | 32 | | -0.359092 | | 1 2 | 4 1 | 34 | | -0.216716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.058064 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.048438 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.052724 | | 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.041070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5709 % Double Excitation Contribution (+/-): 1.0069 % / 2.4223 % ||T1||/||T2|| : 5.3068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.807376 | | 2 1 | 2 2 | 17 | | -0.473446 | | 2 1 | 3 2 | 18 | | 0.217873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037920 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046071 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042447 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046255 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.038575 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.038323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037036 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201019 5.470010 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201023 5.470103 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.052702913186479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2894 % Double Excitation Contribution (+/-): 1.1040 % / 2.6066 % ||T1||/||T2|| : 5.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.873198 | | 1 2 | 2 1 | 32 | | -0.359907 | | 1 2 | 4 1 | 34 | | -0.217441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.056677 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.046771 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051173 | | 1 1 2 1 | 22 13 1 2 | 52 41 | (-) 2612 | -0.039694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.038526 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.288285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2019547608 5.4954685894 2 0.2790800569 7.5941546549 3 0.2858321335 7.7778880051 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.051770757584109 @@ 3 2 -106.974645461445704 @@ 3 3 -106.967893384858286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4478 % Double Excitation Contribution : 10.5522 % ||T1||/||T2|| : 2.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.851852 | | 1 3 | 2 1 | 38 | | -0.334484 | | 1 3 | 4 1 | 40 | | -0.196290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.103411 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066965 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068124 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.115236 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.081275 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.076628 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.189154 Printed all double excitations greater than 0.064968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4050 % Double Excitation Contribution : 9.5950 % ||T1||/||T2|| : 3.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.801144 | | 3 1 | 2 2 | 17 | | -0.457654 | | 3 1 | 3 2 | 18 | | 0.201532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092304 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.093682 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.078191 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.076815 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.062038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190163 Printed all double excitations greater than 0.061952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3905 % Double Excitation Contribution : 9.6095 % ||T1||/||T2|| : 3.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.282564 | | 1 3 | 2 1 | 38 | | 0.700706 | | 1 3 | 3 1 | 39 | | -0.492715 | | 1 3 | 6 1 | 42 | | 0.193417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.064031 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079009 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.091772 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190148 Printed all double excitations greater than 0.061998 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201972 5.495925 2 0.279091 7.594464 3 0.285842 7.778163 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.967883287591349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4616 % Double Excitation Contribution : 10.5384 % ||T1||/||T2|| : 2.9136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.851910 | | 1 3 | 2 1 | 38 | | -0.334538 | | 1 3 | 4 1 | 40 | | -0.196291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.103322 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066891 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068053 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.115144 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.081199 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.076580 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189168 Printed all double excitations greater than 0.064926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4157 % Double Excitation Contribution : 9.5843 % ||T1||/||T2|| : 3.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.801198 | | 3 1 | 2 2 | 17 | | -0.457679 | | 3 1 | 3 2 | 18 | | 0.201525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092234 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.093612 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.078129 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.076780 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.062028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190174 Printed all double excitations greater than 0.061917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4017 % Double Excitation Contribution : 9.5983 % ||T1||/||T2|| : 3.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.282635 | | 1 3 | 2 1 | 38 | | 0.700748 | | 1 3 | 3 1 | 39 | | -0.492730 | | 1 3 | 6 1 | 42 | | 0.193405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.063988 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.078947 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.091709 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061962 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202001 5.496726 2 0.279110 7.594963 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.974615773549957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4998 % Double Excitation Contribution : 10.5002 % ||T1||/||T2|| : 2.9195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.852097 | | 1 3 | 2 1 | 38 | | -0.334608 | | 1 3 | 4 1 | 40 | | -0.196314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.103038 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.066672 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067866 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.114902 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.080955 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.076449 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.189209 Printed all double excitations greater than 0.064808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4453 % Double Excitation Contribution : 9.5547 % ||T1||/||T2|| : 3.0767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.801333 | | 3 1 | 2 2 | 17 | | -0.457751 | | 3 1 | 3 2 | 18 | | 0.201553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092011 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.093395 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.077966 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.076687 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.062035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190205 Printed all double excitations greater than 0.061821 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202368 5.506701 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202367 5.506678 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.051358827720762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9003 % Double Excitation Contribution : 10.0997 % ||T1||/||T2|| : 2.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.853841 | | 1 3 | 2 1 | 38 | | -0.335694 | | 1 3 | 4 1 | 40 | | -0.197022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.100102 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.064389 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.065864 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.112352 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.078443 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.075033 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.073643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189631 Printed all double excitations greater than 0.063560 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.284036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2006738766 5.4606139575 2 0.2776266971 7.5546067231 3 0.2822699820 7.6809569312 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.053051641774772 @@ 3 2 -106.976098821242957 @@ 3 3 -106.971455536388774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0971 % Double Excitation Contribution (+/-): 1.1718 % / 2.7310 % ||T1||/||T2|| : 4.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.872673 | | 1 3 | 2 1 | 38 | | -0.359037 | | 1 3 | 4 1 | 40 | | -0.216728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.052857 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.058192 | | 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.041189 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.048572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196058 Printed all double excitations greater than 0.039511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5590 % Double Excitation Contribution (+/-): 1.0109 % / 2.4300 % ||T1||/||T2|| : 5.2973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.807288 | | 3 1 | 2 2 | 17 | | -0.473434 | | 3 1 | 3 2 | 18 | | 0.217889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046357 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038016 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046170 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038663 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.038375 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4869 % Double Excitation Contribution (+/-): 1.0656 % / 2.4475 % ||T1||/||T2|| : 5.2407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.307366 | | 1 3 | 2 1 | 38 | | 0.689686 | | 1 3 | 3 1 | 39 | | -0.500320 | | 1 3 | 4 1 | 40 | | 0.202200 | | 1 3 | 6 1 | 42 | | 0.223081 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039000 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196456 Printed all double excitations greater than 0.037486 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200688 5.460992 2 0.277632 7.554760 3 0.282279 7.681215 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.971446047144639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1015 % Double Excitation Contribution (+/-): 1.1704 % / 2.7281 % ||T1||/||T2|| : 4.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.872677 | | 1 3 | 2 1 | 38 | | -0.359086 | | 1 3 | 4 1 | 40 | | -0.216728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.052821 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.058159 | | 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.041157 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.048536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5621 % Double Excitation Contribution (+/-): 1.0099 % / 2.4280 % ||T1||/||T2|| : 5.2998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.807323 | | 3 1 | 2 2 | 17 | | -0.473442 | | 3 1 | 3 2 | 18 | | 0.217886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046331 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037993 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046145 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038639 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.038359 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196532 Printed all double excitations greater than 0.037083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4904 % Double Excitation Contribution (+/-): 1.0644 % / 2.4452 % ||T1||/||T2|| : 5.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.307457 | | 1 3 | 2 1 | 38 | | 0.689730 | | 1 3 | 3 1 | 39 | | -0.500356 | | 1 3 | 4 1 | 40 | | 0.202226 | | 1 3 | 6 1 | 42 | | 0.223093 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038978 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037468 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200716 5.461768 2 0.277653 7.555315 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.976072803200168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1129 % Double Excitation Contribution (+/-): 1.1665 % / 2.7205 % ||T1||/||T2|| : 4.9726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.872743 | | 1 3 | 2 1 | 38 | | -0.359092 | | 1 3 | 4 1 | 40 | | -0.216716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.052724 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.058064 | | 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.041070 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.048438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5709 % Double Excitation Contribution (+/-): 1.0069 % / 2.4223 % ||T1||/||T2|| : 5.3068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.807376 | | 3 1 | 2 2 | 17 | | -0.473446 | | 3 1 | 3 2 | 18 | | 0.217873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.046255 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037920 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.046071 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.038575 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.038323 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037036 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201019 5.470010 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201023 5.470103 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.052702913186479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2894 % Double Excitation Contribution (+/-): 1.1040 % / 2.6066 % ||T1||/||T2|| : 5.0941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.873198 | | 1 3 | 2 1 | 38 | | -0.359907 | | 1 3 | 4 1 | 40 | | -0.217441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051173 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.056677 | | 1 1 3 1 | 20 21 1 2 | 56 49 | (-) 3128 | -0.039694 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.046771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.038526 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.347852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2619499531 7.1280208168 2 0.2632689019 7.1639112403 3 0.3441800978 9.3656168789 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.991775565319955 @@ 4 2 -106.990456616486981 @@ 4 3 -106.909545420582873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8299 % Double Excitation Contribution : 10.1701 % ||T1||/||T2|| : 2.9720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.570039 | | 2 3 | 2 1 | 29 | | -0.313195 | | 3 2 | 1 1 | 13 | | 0.570039 | | 3 2 | 2 1 | 14 | | -0.313195 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068677 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075652 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.075652 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.068677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.189557 Printed all double excitations greater than 0.063781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9900 % Double Excitation Contribution : 10.0100 % ||T1||/||T2|| : 2.9983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.572249 | | 2 3 | 2 1 | 29 | | 0.311621 | | 3 2 | 1 1 | 13 | | 0.572250 | | 3 2 | 2 1 | 14 | | -0.311622 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068944 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075351 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.075351 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.068944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.189726 Printed all double excitations greater than 0.063277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9092 % Double Excitation Contribution : 10.0908 % ||T1||/||T2|| : 2.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.338262 | | 2 3 | 2 1 | 29 | | 0.558381 | | 3 2 | 1 1 | 13 | | 0.338331 | | 3 2 | 2 1 | 14 | | 0.558498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.072680 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.065544 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.072665 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.065531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.189641 Printed all double excitations greater than 0.063532 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261964 7.128393 2 0.263283 7.164298 3 0.344194 9.365996 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.909531483521022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8482 % Double Excitation Contribution : 10.1518 % ||T1||/||T2|| : 2.9750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.570103 | | 2 3 | 2 1 | 29 | | -0.313222 | | 3 2 | 1 1 | 13 | | 0.570103 | | 3 2 | 2 1 | 14 | | -0.313222 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068586 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075570 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.075570 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.068586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.189577 Printed all double excitations greater than 0.063724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0089 % Double Excitation Contribution : 9.9911 % ||T1||/||T2|| : 3.0015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.572296 | | 2 3 | 2 1 | 29 | | 0.311681 | | 3 2 | 1 1 | 13 | | 0.572296 | | 3 2 | 2 1 | 14 | | -0.311681 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.068848 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.075266 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.075266 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.068848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9286 % Double Excitation Contribution : 10.0714 % ||T1||/||T2|| : 2.9882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.338301 | | 2 3 | 2 1 | 29 | | 0.558443 | | 3 2 | 1 1 | 13 | | 0.338370 | | 3 2 | 2 1 | 14 | | 0.558559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.072606 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.065463 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.072591 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.065449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.189661 Printed all double excitations greater than 0.063471 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262237 7.135823 2 0.263543 7.171365 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262236 7.135809 2 0.263542 7.171352 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.990183174002198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2208 % Double Excitation Contribution : 9.7792 % ||T1||/||T2|| : 3.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.571356 | | 2 3 | 2 1 | 29 | | -0.313670 | | 3 2 | 1 1 | 13 | | 0.571356 | | 3 2 | 2 1 | 14 | | -0.313670 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.066731 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073909 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073909 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.189969 Printed all double excitations greater than 0.062543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3922 % Double Excitation Contribution : 9.6078 % ||T1||/||T2|| : 3.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.573507 | | 2 3 | 2 1 | 29 | | 0.312235 | | 3 2 | 1 1 | 13 | | 0.573507 | | 3 2 | 2 1 | 14 | | -0.312235 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.066953 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073554 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.073554 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.066953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.190150 Printed all double excitations greater than 0.061993 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262241 7.135928 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.991484992277734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2252 % Double Excitation Contribution : 9.7748 % ||T1||/||T2|| : 3.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.571371 | | 2 3 | 2 1 | 29 | | -0.313677 | | 3 2 | 1 1 | 13 | | 0.571371 | | 3 2 | 2 1 | 14 | | -0.313677 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.066709 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073884 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073884 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.066709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.189974 Printed all double excitations greater than 0.062529 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.347304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2605327606 7.0894570489 2 0.2631437891 7.1605067488 3 0.3438684491 9.3571364861 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.993192757755949 @@ 4 2 -106.990581729250266 @@ 4 3 -106.909857069294446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4702 % Double Excitation Contribution (+/-): 0.9388 % / 2.5910 % ||T1||/||T2|| : 5.2278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.585454 | | 2 3 | 2 1 | 29 | | -0.327001 | | 3 2 | 1 1 | 13 | | 0.585455 | | 3 2 | 2 1 | 14 | | -0.327001 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.038432 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196439 Printed all double excitations greater than 0.037575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3631 % Double Excitation Contribution (+/-): 0.9729 % / 2.6640 % ||T1||/||T2|| : 5.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.592090 | | 2 3 | 2 1 | 29 | | 0.322127 | | 3 2 | 1 1 | 13 | | 0.592097 | | 3 2 | 2 1 | 14 | | -0.322131 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.039310 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.039309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.196329 Printed all double excitations greater than 0.038142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1232 % Double Excitation Contribution (+/-): 1.2077 % / 2.6692 % ||T1||/||T2|| : 4.9794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.356184 | | 2 3 | 2 1 | 29 | | 0.572641 | | 3 2 | 1 1 | 13 | | 0.355727 | | 3 2 | 2 1 | 14 | | 0.571879 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.008003 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.008057 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.008068 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.008013 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009108 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008919 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010834 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016452 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013312 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036927 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008135 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.018079 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024685 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007940 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.015781 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.016325 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012568 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013843 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008944 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010220 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009329 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011337 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031698 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013763 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022673 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022321 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008638 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011062 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013177 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.012850 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.013583 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.023514 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.025842 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.021719 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.024497 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013998 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016243 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014726 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.018003 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.020652 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019189 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028457 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.033134 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.012387 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.014929 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015962 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019333 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014001 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014201 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024462 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008580 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010067 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.021376 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020939 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009120 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008930 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.015801 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.016345 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012584 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013861 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008956 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010233 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009341 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011351 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014219 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024493 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010848 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016474 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.012867 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.013601 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.023545 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.025876 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.021748 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.024530 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014017 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016265 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.021404 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020968 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036976 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008146 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.018103 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024718 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007951 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013329 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008592 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010081 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014745 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.018027 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013781 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022350 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008649 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013194 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014020 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031740 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.020680 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019215 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.033178 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.014949 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019359 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022702 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028495 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.012404 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011076 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196085 Printed all double excitations greater than 0.007876 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260552 7.089974 2 0.263166 7.161107 3 0.343894 9.357835 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.909831396782366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4771 % Double Excitation Contribution (+/-): 0.9367 % / 2.5862 % ||T1||/||T2|| : 5.2331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.585472 | | 2 3 | 2 1 | 29 | | -0.327030 | | 3 2 | 1 1 | 13 | | 0.585471 | | 3 2 | 2 1 | 14 | | -0.327030 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.038390 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3702 % Double Excitation Contribution (+/-): 0.9708 % / 2.6590 % ||T1||/||T2|| : 5.1526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.592101 | | 2 3 | 2 1 | 29 | | 0.322170 | | 3 2 | 1 1 | 13 | | 0.592104 | | 3 2 | 2 1 | 14 | | -0.322170 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.039268 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.039268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1314 % Double Excitation Contribution (+/-): 1.2047 % / 2.6639 % ||T1||/||T2|| : 4.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.356226 | | 2 3 | 2 1 | 29 | | 0.572654 | | 3 2 | 1 1 | 13 | | 0.355769 | | 3 2 | 2 1 | 14 | | 0.571894 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.008001 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.008056 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.008067 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.008012 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.009088 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008897 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010827 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016448 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013280 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036890 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008126 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.018072 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024681 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007931 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.015753 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.016296 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012554 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013829 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008937 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010213 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009326 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011334 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031638 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013738 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022641 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022290 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008634 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011059 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013174 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.012824 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.013558 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.023477 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.025807 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.021697 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.024476 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013988 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016233 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014722 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017998 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.020616 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019158 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028417 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.033094 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.012380 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.014922 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015958 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019329 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013971 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014175 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024432 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008577 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010066 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.021339 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020907 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.009100 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008909 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.015773 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.016317 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012570 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013846 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008949 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010226 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009338 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011348 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014193 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024463 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010841 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016469 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.012841 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.013576 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.023509 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.025842 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.021725 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.024509 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014007 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016255 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.021367 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020936 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036940 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008138 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.018096 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024714 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007941 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013297 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008589 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010079 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014741 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.018022 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013755 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022319 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008645 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013191 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013989 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031679 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.020644 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019184 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.033138 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.014942 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019355 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022670 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028456 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.012397 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011073 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.007867 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260760 7.095650 2 0.263416 7.167907 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260763 7.095722 2 0.263418 7.167979 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.990307117560988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6315 % Double Excitation Contribution (+/-): 0.8912 % / 2.4773 % ||T1||/||T2|| : 5.3560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.585933 | | 2 3 | 2 1 | 29 | | -0.327165 | | 3 2 | 1 1 | 13 | | 0.585932 | | 3 2 | 2 1 | 14 | | -0.327165 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037474 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5266 % Double Excitation Contribution (+/-): 0.9231 % / 2.5504 % ||T1||/||T2|| : 5.2716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.592545 | | 2 3 | 2 1 | 29 | | 0.322402 | | 3 2 | 1 1 | 13 | | 0.592546 | | 3 2 | 2 1 | 14 | | -0.322402 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.038339 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.038339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037274 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260760 7.095638 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.992965616041744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6352 % Double Excitation Contribution (+/-): 0.8902 % / 2.4746 % ||T1||/||T2|| : 5.3591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.585954 | | 2 3 | 2 1 | 29 | | -0.327153 | | 3 2 | 1 1 | 13 | | 0.585954 | | 3 2 | 2 1 | 14 | | -0.327153 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037439 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036687 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9643675541 Total MP2 energy: -107.2482367260 Total CC2 energy: -107.2535323349 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1831496 | 4.98375 | 40196.692 | 91.02 | | ^1A1 | 2 | 0.2278824 | 6.20100 | 50014.406 | 91.38 | | ^1A1 | 3 | 0.2309864 | 6.28546 | 50695.659 | 90.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1817486 | 4.94563 | 39889.203 | 96.61 | | ^3A1 | 2 | 0.2247933 | 6.11694 | 49336.433 | 96.93 | | ^3A1 | 3 | 0.2274004 | 6.18788 | 49908.608 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1657682 | 4.51078 | 36381.915 | 90.74 | | ^1B1 | 2 | 0.2455388 | 6.68145 | 53889.546 | 91.23 | | ^1B1 | 3 | 0.2501943 | 6.80813 | 54911.292 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1654173 | 4.50123 | 36304.907 | 96.55 | | ^3B1 | 2 | 0.2448681 | 6.66320 | 53742.325 | 96.76 | | ^3B1 | 3 | 0.2475900 | 6.73727 | 54339.732 | 96.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1657682 | 4.51078 | 36381.915 | 90.74 | | ^1B2 | 2 | 0.2455388 | 6.68145 | 53889.546 | 91.23 | | ^1B2 | 3 | 0.2501943 | 6.80813 | 54911.292 | 91.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1654173 | 4.50123 | 36304.907 | 96.55 | | ^3B2 | 2 | 0.2448681 | 6.66320 | 53742.325 | 96.76 | | ^3B2 | 3 | 0.2475900 | 6.73727 | 54339.732 | 96.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2278820 | 6.20098 | 50014.319 | 90.87 | | ^1A2 | 2 | 0.2291899 | 6.23658 | 50301.378 | 91.17 | | ^1A2 | 3 | 0.3036661 | 8.26317 | 66647.003 | 90.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2274017 | 6.18791 | 49908.893 | 96.79 | | ^3A2 | 2 | 0.2289707 | 6.23061 | 50253.266 | 96.65 | | ^3A2 | 3 | 0.3036085 | 8.26161 | 66634.356 | 96.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0703827297 2 ^1A1 -107.0256499306 3 ^1A1 -107.0225459139 1 ^3A1 -107.0717837531 2 ^3A1 -107.0287390059 3 ^3A1 -107.0261319849 1 ^1B1 -107.0877641300 2 ^1B1 -107.0079934953 3 ^1B1 -107.0033380782 1 ^3B1 -107.0881150044 2 ^3B1 -107.0086642846 3 ^3B1 -107.0059422939 1 ^1B2 -107.0877641300 2 ^1B2 -107.0079934953 3 ^1B2 -107.0033380782 1 ^3B2 -107.0881150044 2 ^3B2 -107.0086642846 3 ^3B2 -107.0059422939 1 ^1A2 -107.0256503265 2 ^1A2 -107.0243423932 3 ^1A2 -106.9498662426 1 ^3A2 -107.0261306821 2 ^3A2 -107.0245616043 3 ^3A2 -106.9499238658 Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2535323349 Total CCSD energy: -107.2442370955 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2246154 | 6.11210 | 49297.381 | 95.05 | | ^1A1 | 2 | 0.2651930 | 7.21627 | 58203.146 | 95.04 | | ^1A1 | 3 | 0.2794590 | 7.60447 | 61334.154 | 94.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2198160 | 5.98150 | 48244.028 | 98.36 | | ^3A1 | 2 | 0.2583218 | 7.02929 | 56695.076 | 98.46 | | ^3A1 | 3 | 0.2627699 | 7.15033 | 57671.327 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2070184 | 5.63326 | 45435.284 | 94.93 | | ^1B1 | 2 | 0.2824126 | 7.68484 | 61982.407 | 95.04 | | ^1B1 | 3 | 0.2882851 | 7.84464 | 63271.271 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2047544 | 5.57165 | 44938.393 | 98.31 | | ^3B1 | 2 | 0.2799923 | 7.61898 | 61451.202 | 98.39 | | ^3B1 | 3 | 0.2840361 | 7.72902 | 62338.719 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2070184 | 5.63326 | 45435.284 | 94.93 | | ^1B2 | 2 | 0.2824126 | 7.68484 | 61982.407 | 95.04 | | ^1B2 | 3 | 0.2882851 | 7.84464 | 63271.271 | 95.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2047544 | 5.57165 | 44938.393 | 98.31 | | ^3B2 | 2 | 0.2799923 | 7.61898 | 61451.202 | 98.39 | | ^3B2 | 3 | 0.2840361 | 7.72902 | 62338.719 | 98.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2651930 | 7.21627 | 58203.132 | 94.87 | | ^1A2 | 2 | 0.2663840 | 7.24868 | 58464.520 | 95.08 | | ^1A2 | 3 | 0.3478518 | 9.46553 | 76344.638 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2627694 | 7.15032 | 57671.215 | 98.39 | | ^3A2 | 2 | 0.2660521 | 7.23965 | 58391.684 | 98.32 | | ^3A2 | 3 | 0.3473041 | 9.45062 | 76224.429 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0196216980 2 ^1A1 -106.9790440480 3 ^1A1 -106.9647781269 1 ^3A1 -107.0244211271 2 ^3A1 -106.9859153216 3 ^3A1 -106.9814671907 1 ^1B1 -107.0372187090 2 ^1B1 -106.9618244665 3 ^1B1 -106.9559519688 1 ^3B1 -107.0394827110 2 ^3B1 -106.9642448136 3 ^3B1 -106.9602009904 1 ^1B2 -107.0372187090 2 ^1B2 -106.9618244665 3 ^1B2 -106.9559519688 1 ^3B2 -107.0394827110 2 ^3B2 -106.9642448136 3 ^3B2 -106.9602009904 1 ^1A2 -106.9790441091 2 ^1A2 -106.9778531396 3 ^1A2 -106.8963853274 1 ^3A2 -106.9814677033 2 ^3A2 -106.9781850059 3 ^3A2 -106.8969330390 Total SCF energy: -106.9643675541 Total RSTAR energy: -107.2442370955 Total CC3 energy: -107.2537255184 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2193722 | 5.96942 | 48146.625 | 90.00 | | ^1A1 | 2 | 0.2622370 | 7.13583 | 57554.362 | 90.69 | | ^1A1 | 3 | 0.2716178 | 7.39110 | 59613.224 | 88.63 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2162856 | 5.88543 | 47469.192 | 96.31 | | ^3A1 | 2 | 0.2571723 | 6.99801 | 56442.796 | 96.78 | | ^3A1 | 3 | 0.2607323 | 7.09489 | 57224.124 | 96.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2023667 | 5.50668 | 44414.354 | 89.90 | | ^1B1 | 2 | 0.2791097 | 7.59496 | 61257.508 | 90.45 | | ^1B1 | 3 | 0.2858422 | 7.77816 | 62735.118 | 90.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2010226 | 5.47010 | 44119.362 | 96.29 | | ^3B1 | 2 | 0.2776527 | 7.55531 | 60937.727 | 96.57 | | ^3B1 | 3 | 0.2822795 | 7.68122 | 61953.182 | 96.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2023667 | 5.50668 | 44414.354 | 89.90 | | ^1B2 | 2 | 0.2791097 | 7.59496 | 61257.508 | 90.45 | | ^1B2 | 3 | 0.2858422 | 7.77816 | 62735.118 | 90.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2010226 | 5.47010 | 44119.362 | 96.29 | | ^3B2 | 2 | 0.2776527 | 7.55531 | 60937.727 | 96.57 | | ^3B2 | 3 | 0.2822795 | 7.68122 | 61953.182 | 96.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2622405 | 7.13593 | 57555.142 | 90.23 | | ^1A2 | 2 | 0.2635423 | 7.17135 | 57840.858 | 90.39 | | ^1A2 | 3 | 0.3441940 | 9.36600 | 75541.858 | 89.93 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2607599 | 7.09564 | 57230.183 | 96.64 | | ^3A2 | 2 | 0.2634184 | 7.16798 | 57813.656 | 96.53 | | ^3A2 | 3 | 0.3438941 | 9.35784 | 75476.035 | 96.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0343533531 2 ^1A1 -106.9914885489 3 ^1A1 -106.9821076813 1 ^3A1 -107.0374399647 2 ^3A1 -106.9965532136 3 ^3A1 -106.9929932240 1 ^1B1 -107.0513588277 2 ^1B1 -106.9746157735 3 ^1B1 -106.9678832876 1 ^3B1 -107.0527029132 2 ^3B1 -106.9760728032 3 ^3B1 -106.9714460471 1 ^1B2 -107.0513588277 2 ^1B2 -106.9746157735 3 ^1B2 -106.9678832876 1 ^3B2 -107.0527029132 2 ^3B2 -106.9760728032 3 ^3B2 -106.9714460471 1 ^1A2 -106.9914849923 2 ^1A2 -106.9901831740 3 ^1A2 -106.9095314835 1 ^3A2 -106.9929656160 2 ^3A2 -106.9903071176 3 ^3A2 -106.9098313968 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6611.697 827.091 Date and time (Linux) : Wed Oct 9 17:29:57 2019 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 50 minutes 14 seconds Total wall time used in DALTON: 13 minutes 47 seconds Date and time (Linux) : Wed Oct 9 17:29:57 2019 Host name : nazare040.cluster